MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00936761

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCC)Cc1ccccc1

InChI:

InChI=1/C21H20ClNO3/c1-2-6-15-9-19(24)26-20-16(15)10-18(22)21-17(20)12-23(13-25-21)11-14-7-4-3-5-8-14/h3-5,7-10H,2,6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7729 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -6.4102	SlogP: 5.3274	Reactive groups: 0

Topological Properties
Globularity: 0.0426321	Sterimol/B1: 3.22541	Sterimol/B2: 4.01932	Sterimol/B3: 4.21031
Sterimol/B4: 7.16789	Sterimol/L: 18.4867

Surface and Volume Properties
Accessible surface: 615.235	Positive charged surface: 361.323	Negative charged surface: 253.912	Volume: 342.5
Hydrophobic surface: 503.791	Hydrophilic surface: 111.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.